(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C22H34 — CID 18608023

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1CC=C2CC[C@H]3[C@@H]4CC[C@H](CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1
InChIInChI=1S/C22H34/c1-5-16-9-11-19-18-10-8-17-7-6-15(2)14-22(17,4)20(18)12-13-21(16,19)3/h7,16,18-20H,2,5-6,8-14H2,1,3-4H3/t16-,18-,19-,20-,21+,22-/m0/s1
InChIKeyXTUAWUNFNDRTLT-VRDFRSIPSA-N
MW298.51 g/mol
LogP6.53
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 18608023) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID18608023
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1CC=C2CC[C@H]3[C@@H]4CC[C@H](CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1
InChIInChI=1S/C22H34/c1-5-16-9-11-19-18-10-8-17-7-6-15(2)14-22(17,4)20(18)12-13-21(16,19)3/h7,16,18-20H,2,5-6,8-14H2,1,3-4H3/t16-,18-,19-,20-,21+,22-/m0/s1
InChIKeyXTUAWUNFNDRTLT-VRDFRSIPSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139607766
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 154260576
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid
CID 70088137
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 70612295
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87550325
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 123846251
[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane
CID 144867285

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 18608023) is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C=C1CC=C2CC[C@H]3[C@@H]4CC[C@H](CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is XTUAWUNFNDRTLT-VRDFRSIPSA-N. The full InChI is InChI=1S/C22H34/c1-5-16-9-11-19-18-10-8-17-7-6-15(2)14-22(17,4)20(18)12-13-21(16,19)3/h7,16,18-20H,2,5-6,8-14H2,1,3-4H3/t16-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 298.51 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 18608023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).